1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

C14H12ClN5O3 — CID 66937339

IUPAC1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(=O)Nc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1Cl
InChIInChI=1S/C14H12ClN5O3/c1-2-12(21)17-9-4-11-10(3-8(9)15)18-14(19-11)20-6-7(5-16-20)13(22)23/h3-6H,2H2,1H3,(H,17,21)(H,18,19)(H,22,23)
InChIKeyVPMPQYJLACYCSP-UHFFFAOYSA-N
MW333.74 g/mol
LogP2.45
Rot. Bonds4

About 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (PubChem CID 66937339) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
PubChem CID66937339
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(=O)Nc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1Cl
InChIInChI=1S/C14H12ClN5O3/c1-2-12(21)17-9-4-11-10(3-8(9)15)18-14(19-11)20-6-7(5-16-20)13(22)23/h3-6H,2H2,1H3,(H,17,21)(H,18,19)(H,22,23)
InChIKeyVPMPQYJLACYCSP-UHFFFAOYSA-N
XLogP2.45
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (CID 66937339) is 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is CCC(=O)Nc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1Cl.
What is the InChIKey of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is VPMPQYJLACYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-2-12(21)17-9-4-11-10(3-8(9)15)18-14(19-11)20-6-7(5-16-20)13(22)23/h3-6H,2H2,1H3,(H,17,21)(H,18,19)(H,22,23).
What are the key properties of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 333.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66937339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).